tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate

C20H28N4O3 — CID 156779332

IUPACtert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C20H28N4O3/c1-13(2)17(23-19(26)27-20(3,4)5)18(25)22-15-9-7-14(8-10-15)16-11-21-12-24(16)6/h7-13,17H,1-6H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyCOEQONGIXJEYMP-KRWDZBQOSA-N
MW372.47 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 156779332) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
PubChem CID156779332
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C20H28N4O3/c1-13(2)17(23-19(26)27-20(3,4)5)18(25)22-15-9-7-14(8-10-15)16-11-21-12-24(16)6/h7-13,17H,1-6H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyCOEQONGIXJEYMP-KRWDZBQOSA-N
XLogP3.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[3-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110608078
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
tert-butyl N-[3-methyl-1-oxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)anilino]butan-2-yl]carbamate
CID 110613795
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate (CID 156779332) is tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2cncn2C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is COEQONGIXJEYMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)17(23-19(26)27-20(3,4)5)18(25)22-15-9-7-14(8-10-15)16-11-21-12-24(16)6/h7-13,17H,1-6H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 156779332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).